2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one

• ChemBase编号: 360317
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C19H21N5O2/c25-8-7-24-17-11-22(10-14(17)9-20-24)18(26)12-23-16-4-2-1-3-15(16)21-19(23)13-5-6-13/h1-4,9,13,25H,5-8,10-12H2
• InChIKey: ZHIQKMOEDSDUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-1-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-1-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]ethanone
• 别名: 2-[5-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19013868
• LogD (pH = 7.4): 0.6274327
• Log P: 0.63789344
• 摩尔折射率: 107.6457 cm^3
• 极化性: 37.822166 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.46
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5